==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-FEB-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 18-JUL-12 4B2U . COMPND 2 MOLECULE: S67; . SOURCE 2 ORGANISM_SCIENTIFIC: SICARIUS DOLICHOCEPHALUS; . AUTHOR N.M.LOENING,Z.N.WILSON,P.A.ZOBEL-THROPP,G.J.BINFORD . 36 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 2963.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 23 63.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 8 22.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 2.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 2.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 9 25.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 4 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 1 A G 0 0 121 0, 0.0 2,-0.6 0, 0.0 4,-0.1 0.000 360.0 360.0 360.0 158.5 12.3 -4.4 -6.5 2 2 A T - 0 0 96 2,-0.9 2,-2.3 1,-0.1 0, 0.0 -0.438 360.0 -82.4-102.8 57.6 13.2 -2.1 -3.6 3 3 A Y S S+ 0 0 226 -2,-0.6 2,-0.2 3,-0.0 18,-0.1 -0.205 117.1 20.8 73.0 -46.2 13.3 -4.7 -0.9 4 4 A a S S- 0 0 24 -2,-2.3 -2,-0.9 16,-0.1 16,-0.2 -0.781 114.4 -57.0-135.1 179.6 9.5 -4.3 -0.6 5 5 A I - 0 0 45 14,-3.7 17,-0.2 -2,-0.2 3,-0.1 -0.442 68.5-108.3 -63.1 130.6 6.7 -2.9 -2.9 6 6 A E > - 0 0 92 -2,-0.2 3,-1.9 1,-0.2 27,-0.3 -0.184 39.0 -86.2 -68.0 154.7 7.6 0.6 -3.8 7 7 A L T 3 S+ 0 0 80 1,-0.2 27,-0.2 -3,-0.1 -1,-0.2 -0.404 113.8 28.4 -66.7 120.5 5.7 3.6 -2.4 8 8 A G T 3 S+ 0 0 21 25,-2.6 -1,-0.2 1,-0.4 26,-0.1 0.169 93.0 116.2 116.6 -15.4 2.6 4.4 -4.5 9 9 A E S < S- 0 0 66 -3,-1.9 24,-3.0 24,-0.2 -1,-0.4 -0.336 70.6 -97.6 -84.8 165.9 1.9 0.9 -5.8 10 10 A R B -A 32 0A 126 22,-0.2 22,-0.3 -3,-0.1 -1,-0.1 -0.602 39.5-165.0 -82.6 141.9 -1.1 -1.3 -5.2 11 11 A b - 0 0 13 20,-2.0 20,-0.5 -2,-0.3 7,-0.1 -0.903 19.8-112.1-126.6 153.3 -0.9 -3.9 -2.5 12 12 A P - 0 0 60 0, 0.0 7,-0.2 0, 0.0 5,-0.1 -0.291 67.8 -53.0 -70.1 169.1 -3.0 -7.0 -1.5 13 13 A N > - 0 0 74 1,-0.2 3,-2.8 2,-0.1 4,-0.2 -0.224 52.1-134.5 -50.0 119.9 -5.0 -7.1 1.7 14 14 A P G > S+ 0 0 28 0, 0.0 3,-1.7 0, 0.0 -1,-0.2 0.631 98.9 78.8 -56.4 -16.1 -2.4 -6.2 4.5 15 15 A R G 3 S+ 0 0 219 1,-0.3 3,-0.1 2,-0.1 -2,-0.1 0.745 88.6 57.9 -63.9 -21.5 -3.8 -9.1 6.6 16 16 A E G < S- 0 0 141 -3,-2.8 -1,-0.3 1,-0.2 2,-0.1 0.573 132.5 -76.2 -81.4 -10.3 -1.7 -11.2 4.3 17 17 A G < - 0 0 28 -3,-1.7 2,-1.1 -4,-0.2 -1,-0.2 -0.068 45.7 -88.0 120.3 135.9 1.4 -9.3 5.4 18 18 A D + 0 0 73 1,-0.2 3,-0.5 -4,-0.1 -5,-0.1 -0.647 43.7 164.3 -77.6 103.9 2.7 -5.8 4.6 19 19 A W S S+ 0 0 136 -2,-1.1 -14,-3.7 1,-0.2 -1,-0.2 0.276 73.5 74.1 -94.6 8.4 4.9 -6.3 1.6 20 20 A c S S- 0 0 1 -16,-0.2 2,-1.0 12,-0.1 3,-0.3 0.498 81.6-163.5 -84.8 -2.3 4.7 -2.5 1.3 21 21 A a S S+ 0 0 72 -3,-0.5 -2,-0.1 1,-0.2 -15,-0.1 0.276 81.5 58.2 -18.6 28.3 7.0 -2.3 4.2 22 22 A H S S- 0 0 108 -2,-1.0 2,-0.3 -17,-0.2 -1,-0.2 0.595 130.0 -53.7 -94.8 -82.4 5.9 1.3 4.7 23 23 A K E -B 34 0A 92 11,-0.7 11,-2.6 -3,-0.3 2,-1.1 -0.879 36.0-143.3-155.3 131.3 2.2 0.6 5.1 24 24 A b E +B 33 0A 5 -2,-0.3 9,-0.2 9,-0.2 -7,-0.1 -0.827 44.4 174.3 -87.0 100.2 -0.3 -1.3 3.0 25 25 A V E -B 32 0A 14 7,-2.7 7,-2.5 -2,-1.1 2,-0.4 -0.882 37.1-108.1-121.9 139.0 -3.1 1.0 3.7 26 26 A P E -B 31 0A 75 0, 0.0 2,-0.5 0, 0.0 5,-0.3 -0.533 31.7-178.5 -66.5 120.0 -6.7 1.3 2.4 27 27 A E E > -B 30 0A 76 3,-2.6 3,-0.9 -2,-0.4 2,-0.8 -0.792 65.7 -54.2-119.9 84.4 -7.1 4.3 0.1 28 28 A G T 3 S- 0 0 81 -2,-0.5 3,-0.0 1,-0.2 0, 0.0 -0.753 121.8 -14.4 85.0-110.9 -10.7 4.2 -1.0 29 29 A K T 3 S+ 0 0 186 -2,-0.8 2,-0.2 -3,-0.0 -1,-0.2 0.506 129.3 54.8-106.6 -7.9 -11.6 0.9 -2.4 30 30 A R E < S- B 0 27A 142 -3,-0.9 -3,-2.6 -5,-0.1 2,-0.4 -0.685 78.1-116.6-119.3 172.5 -8.0 -0.4 -2.9 31 31 A F E - B 0 26A 62 -20,-0.5 -20,-2.0 -5,-0.3 2,-0.3 -0.912 32.4-176.0-109.6 140.5 -4.9 -0.9 -0.8 32 32 A Y E -AB 10 25A 32 -7,-2.5 -7,-2.7 -2,-0.4 2,-1.3 -0.975 35.8-111.5-136.4 149.5 -1.7 1.0 -1.6 33 33 A c E + B 0 24A 0 -24,-3.0 -25,-2.6 -2,-0.3 2,-0.3 -0.691 59.8 157.8 -78.5 96.5 1.8 1.1 -0.3 34 34 A R E - B 0 23A 78 -11,-2.6 2,-0.9 -2,-1.3 -11,-0.7 -0.736 53.4-119.9-119.0 165.3 1.7 4.5 1.3 35 35 A D 0 0 125 -2,-0.3 -2,-0.1 -13,-0.1 -11,-0.0 -0.816 360.0 360.0-103.1 87.0 3.6 6.3 4.0 36 36 A Q 0 0 145 -2,-0.9 -1,-0.1 -13,-0.0 -12,-0.0 0.523 360.0 360.0-138.8 360.0 0.6 6.9 6.3